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ENAMINE-ZINC03437551

 MMsINC code: MMs01441705
Type: Neutral
Formula: C21H25N2O3+
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NCC([NH+]1CCCCC1)c1occc1
InChI:   InChI=1/C21H24N2O3/c1-15-16-8-3-4-9-18(16)26-20(15)21(24)22-14-17(19-10-7-13-25-19)23-11-5-2-6-12-23/h3-4,7-10,13,17H,2,5-6,11-12,14H2,1H3,(H,22,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -5.43685  SlogP: 2.96962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676879  Sterimol/B1: 3.36757  Sterimol/B2: 3.53407  Sterimol/B3: 3.93961
  Sterimol/B4: 7.34341  Sterimol/L: 16.985 
 
 Surface and Volume Properties
  Accessible surface: 616.927  Positive charged surface: 414.067  Negative charged surface: 197.166  Volume: 355.5
  Hydrophobic surface: 576.438  Hydrophilic surface: 40.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01441706
ENAMINE-ZINC03437551